methyl 1-ethoxy-2-oxo-8-(thiophene-3-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 529257
• 分子式: C17H22N2O5S
• 平均质量: 366.43198
• 单一同位素质量: 366.12494281
• SMILES: C12(C(CC(=O)N1OCC)C(=O)OC)CCN(C(=O)c1cscc1)CC2
• Canonical SMILES: CCON1C(=O)CC(C21CCN(CC2)C(=O)c1cscc1)C(=O)OC
• InChI: InChI=1S/C17H22N2O5S/c1-3-24-19-14(20)10-13(16(22)23-2)17(19)5-7-18(8-6-17)15(21)12-4-9-25-11-12/h4,9,11,13H,3,5-8,10H2,1-2H3
• InChIKey: DSFFGHBMMFEBGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-ethoxy-2-oxo-8-(thiophene-3-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-ethoxy-2-oxo-8-(thiophene-3-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-ethoxy-2-oxo-8-(3-thienylcarbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.86916
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4886092
• LogD (pH = 7.4): 0.48860925
• Log P: 0.48860925
• 摩尔折射率: 91.4966 cm^3
• 极化性: 35.28143 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.47
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5